MMsINC Database Search


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MMsINC code: MMs02436236

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C17H14O5/c1-21-16(19)13-7-3-11(4-8-13)15(18)12-5-9-14(10-6-12)17(20)22-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.732 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.22115	SlogP: 2.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0173539	Sterimol/B1: 2.28845	Sterimol/B2: 3.25091	Sterimol/B3: 3.44588
Sterimol/B4: 6.53595	Sterimol/L: 17.9646

Surface and Volume Properties
Accessible surface: 546.551	Positive charged surface: 350.317	Negative charged surface: 196.234	Volume: 279.5
Hydrophobic surface: 430.381	Hydrophilic surface: 116.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.